ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate

C9H13F3O4 — CID 132579782

IUPACethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate
SMILESCCOC(=O)CC1(C(F)(F)F)OCCCO1
InChIInChI=1S/C9H13F3O4/c1-2-14-7(13)6-8(9(10,11)12)15-4-3-5-16-8/h2-6H2,1H3
InChIKeyWCNQNYGLHPGAIO-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.64
Rot. Bonds3

About ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate

ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate (PubChem CID 132579782) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate
PubChem CID132579782
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Nameethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate
SMILESCCOC(=O)CC1(C(F)(F)F)OCCCO1
InChIInChI=1S/C9H13F3O4/c1-2-14-7(13)6-8(9(10,11)12)15-4-3-5-16-8/h2-6H2,1H3
InChIKeyWCNQNYGLHPGAIO-UHFFFAOYSA-N
XLogP1.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate?
The IUPAC name of ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate (CID 132579782) is ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate is CCOC(=O)CC1(C(F)(F)F)OCCCO1.
What is the InChIKey of ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate?
The InChIKey is WCNQNYGLHPGAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-2-14-7(13)6-8(9(10,11)12)15-4-3-5-16-8/h2-6H2,1H3.
What are the key properties of ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate?
ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate has a molecular weight of 242.19 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate is sourced from PubChem (CID 132579782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).